USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 294 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -2.48! C(o=-2.5!,f=-5.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -2.25! USER MOD Single : A 12 SER OG : rot 180:sc=0.000482 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.344 K(o=-0.34,f=-2.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.668 K(o=-0.67,f=-3.5!) USER MOD Single : B 5 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.32 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.349 3.324 -4.701 1.00 0.00 N ATOM 30 CA VAL A 3 -4.626 3.987 -6.005 1.00 0.00 C ATOM 31 C VAL A 3 -4.701 5.503 -5.810 1.00 0.00 C ATOM 32 O VAL A 3 -4.315 6.267 -6.670 1.00 0.00 O ATOM 33 CB VAL A 3 -5.961 3.482 -6.553 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.239 4.139 -7.904 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.898 1.963 -6.727 1.00 0.00 C ATOM 0 HA VAL A 3 -3.825 3.753 -6.706 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.760 3.735 -5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.191 3.779 -8.295 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.284 5.221 -7.780 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.441 3.886 -8.602 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.849 1.602 -7.118 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.100 1.709 -7.424 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.700 1.494 -5.763 1.00 0.00 H new ATOM 45 N GLU A 4 -5.205 5.945 -4.692 1.00 0.00 N ATOM 46 CA GLU A 4 -5.315 7.413 -4.454 1.00 0.00 C ATOM 47 C GLU A 4 -3.995 7.959 -3.903 1.00 0.00 C ATOM 48 O GLU A 4 -3.787 9.155 -3.846 1.00 0.00 O ATOM 49 CB GLU A 4 -6.435 7.681 -3.446 1.00 0.00 C ATOM 50 CG GLU A 4 -7.696 6.926 -3.870 1.00 0.00 C ATOM 51 CD GLU A 4 -8.741 7.920 -4.379 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.700 8.243 -5.556 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.565 8.341 -3.584 1.00 0.00 O ATOM 0 H GLU A 4 -5.545 5.355 -3.933 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.539 7.910 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.126 7.363 -2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.640 8.750 -3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.455 6.204 -4.651 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.096 6.362 -3.027 1.00 0.00 H new ATOM 60 N GLN A 5 -3.104 7.102 -3.488 1.00 0.00 N ATOM 61 CA GLN A 5 -1.808 7.592 -2.936 1.00 0.00 C ATOM 62 C GLN A 5 -0.682 7.362 -3.947 1.00 0.00 C ATOM 63 O GLN A 5 0.187 8.193 -4.118 1.00 0.00 O ATOM 64 CB GLN A 5 -1.491 6.842 -1.642 1.00 0.00 C ATOM 65 CG GLN A 5 -0.947 7.824 -0.604 1.00 0.00 C ATOM 66 CD GLN A 5 0.446 8.293 -1.027 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.586 9.037 -1.977 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.488 7.886 -0.358 1.00 0.00 N ATOM 0 H GLN A 5 -3.215 6.088 -3.506 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.890 8.660 -2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.389 6.355 -1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.760 6.057 -1.834 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.617 8.679 -0.510 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.900 7.346 0.375 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.370 7.261 0.440 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.422 8.192 -0.632 1.00 0.00 H new ATOM 77 N CYS A 6 -0.682 6.239 -4.612 1.00 0.00 N ATOM 78 CA CYS A 6 0.399 5.964 -5.600 1.00 0.00 C ATOM 79 C CYS A 6 0.080 6.670 -6.919 1.00 0.00 C ATOM 80 O CYS A 6 0.965 7.032 -7.669 1.00 0.00 O ATOM 81 CB CYS A 6 0.504 4.458 -5.835 1.00 0.00 C ATOM 82 SG CYS A 6 0.699 3.613 -4.246 1.00 0.00 S ATOM 0 H CYS A 6 -1.381 5.503 -4.514 1.00 0.00 H new ATOM 0 HA CYS A 6 1.348 6.336 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.388 4.095 -6.345 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.353 4.238 -6.483 1.00 0.00 H new ATOM 87 N CYS A 7 -1.176 6.874 -7.207 1.00 0.00 N ATOM 88 CA CYS A 7 -1.539 7.564 -8.476 1.00 0.00 C ATOM 89 C CYS A 7 -1.493 9.076 -8.246 1.00 0.00 C ATOM 90 O CYS A 7 -1.209 9.844 -9.143 1.00 0.00 O ATOM 91 CB CYS A 7 -2.948 7.142 -8.904 1.00 0.00 C ATOM 92 SG CYS A 7 -3.333 7.778 -10.561 1.00 0.00 S ATOM 0 H CYS A 7 -1.963 6.594 -6.621 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.836 7.292 -9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.024 6.055 -8.900 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.679 7.516 -8.187 1.00 0.00 H new ATOM 97 N THR A 8 -1.763 9.506 -7.042 1.00 0.00 N ATOM 98 CA THR A 8 -1.726 10.965 -6.743 1.00 0.00 C ATOM 99 C THR A 8 -0.268 11.412 -6.608 1.00 0.00 C ATOM 100 O THR A 8 0.064 12.562 -6.820 1.00 0.00 O ATOM 101 CB THR A 8 -2.467 11.238 -5.429 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.694 12.635 -5.294 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.628 10.742 -4.250 1.00 0.00 C ATOM 0 H THR A 8 -2.008 8.908 -6.253 1.00 0.00 H new ATOM 0 HA THR A 8 -2.207 11.517 -7.550 1.00 0.00 H new ATOM 0 HB THR A 8 -3.422 10.712 -5.438 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.169 12.810 -4.455 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.158 10.938 -3.318 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.456 9.670 -4.351 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.671 11.264 -4.239 1.00 0.00 H new ATOM 111 N SER A 9 0.605 10.506 -6.254 1.00 0.00 N ATOM 112 CA SER A 9 2.043 10.871 -6.102 1.00 0.00 C ATOM 113 C SER A 9 2.913 9.654 -6.429 1.00 0.00 C ATOM 114 O SER A 9 2.446 8.679 -6.980 1.00 0.00 O ATOM 115 CB SER A 9 2.303 11.313 -4.663 1.00 0.00 C ATOM 116 OG SER A 9 1.226 12.129 -4.221 1.00 0.00 O ATOM 0 H SER A 9 0.384 9.529 -6.064 1.00 0.00 H new ATOM 0 HA SER A 9 2.288 11.686 -6.783 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.404 10.442 -4.015 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.241 11.865 -4.604 1.00 0.00 H new ATOM 0 HG SER A 9 1.389 12.413 -3.297 1.00 0.00 H new ATOM 122 N ILE A 10 4.174 9.700 -6.093 1.00 0.00 N ATOM 123 CA ILE A 10 5.066 8.541 -6.385 1.00 0.00 C ATOM 124 C ILE A 10 4.871 7.471 -5.306 1.00 0.00 C ATOM 125 O ILE A 10 4.624 7.772 -4.155 1.00 0.00 O ATOM 126 CB ILE A 10 6.529 9.016 -6.409 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.847 9.595 -7.788 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.479 7.844 -6.130 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.327 9.977 -7.854 1.00 0.00 C ATOM 0 H ILE A 10 4.625 10.489 -5.630 1.00 0.00 H new ATOM 0 HA ILE A 10 4.818 8.115 -7.357 1.00 0.00 H new ATOM 0 HB ILE A 10 6.664 9.775 -5.639 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.614 8.865 -8.563 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.226 10.470 -7.978 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.510 8.198 -6.151 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.260 7.423 -5.149 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.344 7.077 -6.892 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.553 10.390 -8.837 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.545 10.722 -7.089 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.939 9.092 -7.683 1.00 0.00 H new ATOM 141 N CYS A 11 4.981 6.224 -5.674 1.00 0.00 N ATOM 142 CA CYS A 11 4.804 5.132 -4.676 1.00 0.00 C ATOM 143 C CYS A 11 6.007 4.189 -4.739 1.00 0.00 C ATOM 144 O CYS A 11 6.831 4.280 -5.627 1.00 0.00 O ATOM 145 CB CYS A 11 3.530 4.351 -5.001 1.00 0.00 C ATOM 146 SG CYS A 11 2.464 4.294 -3.539 1.00 0.00 S ATOM 0 H CYS A 11 5.186 5.914 -6.624 1.00 0.00 H new ATOM 0 HA CYS A 11 4.726 5.559 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.003 4.824 -5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.782 3.340 -5.319 1.00 0.00 H new ATOM 151 N SER A 12 6.115 3.284 -3.805 1.00 0.00 N ATOM 152 CA SER A 12 7.265 2.337 -3.820 1.00 0.00 C ATOM 153 C SER A 12 6.746 0.907 -3.976 1.00 0.00 C ATOM 154 O SER A 12 5.617 0.603 -3.640 1.00 0.00 O ATOM 155 CB SER A 12 8.046 2.454 -2.510 1.00 0.00 C ATOM 156 OG SER A 12 7.135 2.654 -1.437 1.00 0.00 O ATOM 0 H SER A 12 5.458 3.160 -3.034 1.00 0.00 H new ATOM 0 HA SER A 12 7.921 2.581 -4.655 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.633 1.551 -2.341 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.749 3.285 -2.565 1.00 0.00 H new ATOM 0 HG SER A 12 7.632 2.728 -0.595 1.00 0.00 H new ATOM 162 N LEU A 13 7.562 0.024 -4.478 1.00 0.00 N ATOM 163 CA LEU A 13 7.110 -1.387 -4.648 1.00 0.00 C ATOM 164 C LEU A 13 7.005 -2.044 -3.270 1.00 0.00 C ATOM 165 O LEU A 13 6.369 -3.066 -3.107 1.00 0.00 O ATOM 166 CB LEU A 13 8.113 -2.177 -5.503 1.00 0.00 C ATOM 167 CG LEU A 13 8.925 -1.231 -6.392 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.245 -0.885 -5.697 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.222 -1.918 -7.726 1.00 0.00 C ATOM 0 H LEU A 13 8.518 0.215 -4.777 1.00 0.00 H new ATOM 0 HA LEU A 13 6.141 -1.390 -5.148 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.784 -2.743 -4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.582 -2.900 -6.122 1.00 0.00 H new ATOM 0 HG LEU A 13 8.355 -0.319 -6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.824 -0.212 -6.329 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.038 -0.399 -4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.815 -1.798 -5.523 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.800 -1.246 -8.360 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.793 -2.829 -7.547 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.285 -2.169 -8.223 1.00 0.00 H new ATOM 181 N TYR A 14 7.620 -1.461 -2.273 1.00 0.00 N ATOM 182 CA TYR A 14 7.547 -2.053 -0.910 1.00 0.00 C ATOM 183 C TYR A 14 6.098 -2.028 -0.454 1.00 0.00 C ATOM 184 O TYR A 14 5.591 -2.973 0.117 1.00 0.00 O ATOM 185 CB TYR A 14 8.405 -1.232 0.058 1.00 0.00 C ATOM 186 CG TYR A 14 9.879 -1.478 -0.215 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.286 -2.140 -1.385 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.840 -1.041 0.708 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.647 -2.361 -1.628 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.201 -1.262 0.463 1.00 0.00 C ATOM 191 CZ TYR A 14 12.604 -1.922 -0.705 1.00 0.00 C ATOM 192 OH TYR A 14 13.946 -2.141 -0.945 1.00 0.00 O ATOM 0 H TYR A 14 8.167 -0.603 -2.346 1.00 0.00 H new ATOM 0 HA TYR A 14 7.919 -3.078 -0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.179 -0.172 -0.053 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.167 -1.503 1.087 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.549 -2.479 -2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.530 -0.533 1.609 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.959 -2.870 -2.528 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.940 -0.924 1.174 1.00 0.00 H new ATOM 0 HH TYR A 14 14.475 -1.773 -0.207 1.00 0.00 H new ATOM 202 N GLN A 15 5.424 -0.953 -0.726 1.00 0.00 N ATOM 203 CA GLN A 15 3.996 -0.855 -0.337 1.00 0.00 C ATOM 204 C GLN A 15 3.174 -1.656 -1.344 1.00 0.00 C ATOM 205 O GLN A 15 2.053 -2.048 -1.084 1.00 0.00 O ATOM 206 CB GLN A 15 3.554 0.611 -0.350 1.00 0.00 C ATOM 207 CG GLN A 15 4.179 1.342 0.839 1.00 0.00 C ATOM 208 CD GLN A 15 3.199 2.392 1.370 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.890 2.410 2.545 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.698 3.273 0.550 1.00 0.00 N ATOM 0 H GLN A 15 5.801 -0.134 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 15 3.849 -1.251 0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.858 1.085 -1.283 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.467 0.675 -0.299 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.427 0.630 1.627 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.111 1.820 0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.958 3.257 -0.436 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.046 3.978 0.895 1.00 0.00 H new ATOM 219 N LEU A 16 3.738 -1.912 -2.494 1.00 0.00 N ATOM 220 CA LEU A 16 3.019 -2.693 -3.529 1.00 0.00 C ATOM 221 C LEU A 16 3.013 -4.168 -3.126 1.00 0.00 C ATOM 222 O LEU A 16 2.224 -4.954 -3.610 1.00 0.00 O ATOM 223 CB LEU A 16 3.747 -2.522 -4.861 1.00 0.00 C ATOM 224 CG LEU A 16 3.299 -1.217 -5.523 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.918 -1.094 -6.916 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.777 -1.211 -5.650 1.00 0.00 C ATOM 0 H LEU A 16 4.675 -1.608 -2.758 1.00 0.00 H new ATOM 0 HA LEU A 16 1.991 -2.343 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.825 -2.509 -4.700 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.533 -3.367 -5.516 1.00 0.00 H new ATOM 0 HG LEU A 16 3.626 -0.377 -4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.592 -0.162 -7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.005 -1.098 -6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.598 -1.935 -7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.455 -0.282 -6.121 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.459 -2.057 -6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.329 -1.290 -4.659 1.00 0.00 H new ATOM 238 N GLU A 17 3.886 -4.544 -2.233 1.00 0.00 N ATOM 239 CA GLU A 17 3.932 -5.964 -1.784 1.00 0.00 C ATOM 240 C GLU A 17 2.784 -6.216 -0.812 1.00 0.00 C ATOM 241 O GLU A 17 2.274 -7.315 -0.703 1.00 0.00 O ATOM 242 CB GLU A 17 5.264 -6.237 -1.084 1.00 0.00 C ATOM 243 CG GLU A 17 6.362 -6.435 -2.130 1.00 0.00 C ATOM 244 CD GLU A 17 7.388 -7.440 -1.606 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.629 -7.442 -0.410 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.915 -8.192 -2.409 1.00 0.00 O ATOM 0 H GLU A 17 4.571 -3.928 -1.794 1.00 0.00 H new ATOM 0 HA GLU A 17 3.837 -6.625 -2.645 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.519 -5.405 -0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.181 -7.124 -0.456 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.929 -6.794 -3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.847 -5.484 -2.348 1.00 0.00 H new ATOM 253 N ASN A 18 2.371 -5.203 -0.107 1.00 0.00 N ATOM 254 CA ASN A 18 1.253 -5.371 0.858 1.00 0.00 C ATOM 255 C ASN A 18 -0.073 -5.406 0.095 1.00 0.00 C ATOM 256 O ASN A 18 -1.129 -5.580 0.672 1.00 0.00 O ATOM 257 CB ASN A 18 1.252 -4.196 1.836 1.00 0.00 C ATOM 258 CG ASN A 18 1.921 -4.621 3.145 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.855 -5.773 3.529 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.566 -3.735 3.853 1.00 0.00 N ATOM 0 H ASN A 18 2.761 -4.262 -0.158 1.00 0.00 H new ATOM 0 HA ASN A 18 1.378 -6.303 1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.782 -3.348 1.403 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.230 -3.869 2.027 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.014 -4.009 4.727 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.622 -2.768 3.532 1.00 0.00 H new ATOM 267 N TYR A 19 -0.026 -5.246 -1.200 1.00 0.00 N ATOM 268 CA TYR A 19 -1.278 -5.272 -2.004 1.00 0.00 C ATOM 269 C TYR A 19 -1.255 -6.490 -2.924 1.00 0.00 C ATOM 270 O TYR A 19 -1.978 -6.563 -3.897 1.00 0.00 O ATOM 271 CB TYR A 19 -1.366 -3.997 -2.841 1.00 0.00 C ATOM 272 CG TYR A 19 -1.526 -2.807 -1.925 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.500 -2.824 -0.918 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.698 -1.687 -2.082 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.646 -1.721 -0.067 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.845 -0.583 -1.231 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.819 -0.600 -0.223 1.00 0.00 C ATOM 278 OH TYR A 19 -1.964 0.487 0.614 1.00 0.00 O ATOM 0 H TYR A 19 0.829 -5.098 -1.736 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.143 -5.331 -1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.468 -3.885 -3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.210 -4.057 -3.528 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.138 -3.687 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.053 -1.675 -2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.396 -1.734 0.710 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.208 0.281 -1.352 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.312 1.177 0.370 1.00 0.00 H new ATOM 288 N CYS A 20 -0.423 -7.448 -2.622 1.00 0.00 N ATOM 289 CA CYS A 20 -0.342 -8.665 -3.475 1.00 0.00 C ATOM 290 C CYS A 20 -1.508 -9.600 -3.150 1.00 0.00 C ATOM 291 O CYS A 20 -2.586 -9.478 -3.699 1.00 0.00 O ATOM 292 CB CYS A 20 0.983 -9.382 -3.207 1.00 0.00 C ATOM 293 SG CYS A 20 2.278 -8.665 -4.249 1.00 0.00 S ATOM 0 H CYS A 20 0.206 -7.440 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.396 -8.378 -4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.254 -9.288 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.881 -10.447 -3.416 1.00 0.00 H new ATOM 298 N ASN A 21 -1.301 -10.532 -2.266 1.00 0.00 N ATOM 299 CA ASN A 21 -2.395 -11.477 -1.907 1.00 0.00 C ATOM 300 C ASN A 21 -2.264 -11.877 -0.437 1.00 0.00 C ATOM 301 O ASN A 21 -1.400 -11.332 0.231 1.00 0.00 O ATOM 302 CB ASN A 21 -2.297 -12.726 -2.784 1.00 0.00 C ATOM 303 CG ASN A 21 -3.310 -12.628 -3.926 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.015 -11.645 -4.044 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.415 -13.611 -4.778 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.029 -12.723 -0.003 1.00 0.00 O ATOM 0 H ASN A 21 -0.420 -10.682 -1.774 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.359 -10.993 -2.067 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.288 -12.823 -3.186 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.490 -13.618 -2.188 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.088 -13.554 -5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.824 -14.436 -4.680 1.00 0.00 H new ATOM 383 N HIS B 5 6.509 8.014 -10.661 1.00 0.00 N ATOM 384 CA HIS B 5 5.075 8.288 -10.371 1.00 0.00 C ATOM 385 C HIS B 5 4.239 7.051 -10.704 1.00 0.00 C ATOM 386 O HIS B 5 4.427 6.418 -11.723 1.00 0.00 O ATOM 387 CB HIS B 5 4.604 9.468 -11.224 1.00 0.00 C ATOM 388 CG HIS B 5 3.180 9.807 -10.879 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.201 9.875 -11.849 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.589 10.097 -9.681 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.061 10.200 -11.222 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.250 10.347 -9.895 1.00 0.00 N ATOM 0 HA HIS B 5 4.956 8.529 -9.315 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.246 10.332 -11.052 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.682 9.218 -12.282 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.089 10.126 -8.724 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.110 10.328 -11.718 1.00 0.00 H new ATOM 0 HE2 HIS B 5 0.549 10.592 -9.196 1.00 0.00 H new ATOM 400 N LEU B 6 3.314 6.709 -9.851 1.00 0.00 N ATOM 401 CA LEU B 6 2.460 5.520 -10.114 1.00 0.00 C ATOM 402 C LEU B 6 1.071 5.990 -10.543 1.00 0.00 C ATOM 403 O LEU B 6 0.785 7.166 -10.537 1.00 0.00 O ATOM 404 CB LEU B 6 2.339 4.688 -8.834 1.00 0.00 C ATOM 405 CG LEU B 6 3.397 3.583 -8.837 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.253 2.746 -10.107 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.789 4.211 -8.798 1.00 0.00 C ATOM 0 H LEU B 6 3.113 7.203 -8.982 1.00 0.00 H new ATOM 0 HA LEU B 6 2.906 4.913 -10.902 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.468 5.326 -7.960 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.343 4.251 -8.765 1.00 0.00 H new ATOM 0 HG LEU B 6 3.261 2.946 -7.963 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.006 1.958 -10.111 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.260 2.299 -10.137 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.390 3.383 -10.980 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.543 3.424 -8.800 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.926 4.847 -9.672 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.893 4.810 -7.894 1.00 0.00 H new ATOM 419 N CYS B 7 0.212 5.078 -10.912 1.00 0.00 N ATOM 420 CA CYS B 7 -1.169 5.458 -11.340 1.00 0.00 C ATOM 421 C CYS B 7 -1.832 4.257 -12.029 1.00 0.00 C ATOM 422 O CYS B 7 -1.426 3.134 -11.835 1.00 0.00 O ATOM 423 CB CYS B 7 -1.108 6.655 -12.301 1.00 0.00 C ATOM 424 SG CYS B 7 -1.546 8.178 -11.419 1.00 0.00 S ATOM 0 H CYS B 7 0.408 4.077 -10.936 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.757 5.743 -10.468 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.107 6.744 -12.722 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.792 6.498 -13.135 1.00 0.00 H new ATOM 429 N GLY B 8 -2.857 4.482 -12.813 1.00 0.00 N ATOM 430 CA GLY B 8 -3.556 3.351 -13.502 1.00 0.00 C ATOM 431 C GLY B 8 -2.562 2.255 -13.906 1.00 0.00 C ATOM 432 O GLY B 8 -2.204 1.402 -13.117 1.00 0.00 O ATOM 0 H GLY B 8 -3.243 5.406 -13.007 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.316 2.932 -12.842 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.072 3.723 -14.387 1.00 0.00 H new ATOM 436 N SER B 9 -2.127 2.264 -15.132 1.00 0.00 N ATOM 437 CA SER B 9 -1.170 1.215 -15.593 1.00 0.00 C ATOM 438 C SER B 9 0.085 1.230 -14.717 1.00 0.00 C ATOM 439 O SER B 9 0.492 0.218 -14.187 1.00 0.00 O ATOM 440 CB SER B 9 -0.776 1.488 -17.045 1.00 0.00 C ATOM 441 OG SER B 9 -1.417 0.542 -17.890 1.00 0.00 O ATOM 0 H SER B 9 -2.391 2.951 -15.838 1.00 0.00 H new ATOM 0 HA SER B 9 -1.648 0.239 -15.518 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.064 2.500 -17.328 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.306 1.421 -17.159 1.00 0.00 H new ATOM 0 HG SER B 9 -1.168 0.715 -18.822 1.00 0.00 H new ATOM 447 N ASP B 10 0.705 2.365 -14.569 1.00 0.00 N ATOM 448 CA ASP B 10 1.940 2.440 -13.737 1.00 0.00 C ATOM 449 C ASP B 10 1.737 1.695 -12.414 1.00 0.00 C ATOM 450 O ASP B 10 2.588 0.940 -11.983 1.00 0.00 O ATOM 451 CB ASP B 10 2.269 3.906 -13.447 1.00 0.00 C ATOM 452 CG ASP B 10 2.618 4.618 -14.756 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.399 4.069 -15.514 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.098 5.699 -14.977 1.00 0.00 O ATOM 0 H ASP B 10 0.411 3.247 -14.988 1.00 0.00 H new ATOM 0 HA ASP B 10 2.762 1.976 -14.282 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.418 4.394 -12.971 1.00 0.00 H new ATOM 0 HB3 ASP B 10 3.105 3.972 -12.751 1.00 0.00 H new ATOM 459 N LEU B 11 0.629 1.909 -11.755 1.00 0.00 N ATOM 460 CA LEU B 11 0.396 1.222 -10.450 1.00 0.00 C ATOM 461 C LEU B 11 -0.101 -0.200 -10.700 1.00 0.00 C ATOM 462 O LEU B 11 0.133 -1.096 -9.913 1.00 0.00 O ATOM 463 CB LEU B 11 -0.658 2.002 -9.637 1.00 0.00 C ATOM 464 CG LEU B 11 -0.421 1.918 -8.111 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.494 1.035 -7.478 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.958 1.344 -7.775 1.00 0.00 C ATOM 0 H LEU B 11 -0.122 2.527 -12.062 1.00 0.00 H new ATOM 0 HA LEU B 11 1.330 1.184 -9.890 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.647 3.048 -9.945 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.649 1.613 -9.868 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.471 2.932 -7.713 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.328 0.975 -6.402 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.478 1.464 -7.670 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.443 0.035 -7.909 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.081 1.303 -6.693 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.044 0.339 -8.188 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.732 1.981 -8.205 1.00 0.00 H new ATOM 478 N VAL B 12 -0.777 -0.420 -11.791 1.00 0.00 N ATOM 479 CA VAL B 12 -1.275 -1.787 -12.086 1.00 0.00 C ATOM 480 C VAL B 12 -0.121 -2.610 -12.659 1.00 0.00 C ATOM 481 O VAL B 12 0.236 -3.644 -12.132 1.00 0.00 O ATOM 482 CB VAL B 12 -2.423 -1.695 -13.097 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.607 -3.039 -13.809 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.716 -1.334 -12.362 1.00 0.00 C ATOM 0 H VAL B 12 -1.005 0.288 -12.489 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.645 -2.267 -11.180 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.187 -0.928 -13.835 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.425 -2.962 -14.525 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.689 -3.301 -14.334 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.838 -3.811 -13.075 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.535 -1.268 -13.078 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.941 -2.103 -11.623 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.594 -0.374 -11.861 1.00 0.00 H new ATOM 494 N GLU B 13 0.480 -2.149 -13.722 1.00 0.00 N ATOM 495 CA GLU B 13 1.623 -2.900 -14.303 1.00 0.00 C ATOM 496 C GLU B 13 2.618 -3.197 -13.184 1.00 0.00 C ATOM 497 O GLU B 13 3.349 -4.167 -13.225 1.00 0.00 O ATOM 498 CB GLU B 13 2.299 -2.053 -15.385 1.00 0.00 C ATOM 499 CG GLU B 13 1.422 -2.033 -16.638 1.00 0.00 C ATOM 500 CD GLU B 13 2.310 -2.076 -17.884 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.397 -2.619 -17.793 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.885 -1.566 -18.909 1.00 0.00 O ATOM 0 H GLU B 13 0.229 -1.289 -14.209 1.00 0.00 H new ATOM 0 HA GLU B 13 1.274 -3.830 -14.752 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.456 -1.037 -15.022 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.281 -2.462 -15.622 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.743 -2.886 -16.633 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.805 -1.134 -16.649 1.00 0.00 H new ATOM 509 N ALA B 14 2.638 -2.370 -12.173 1.00 0.00 N ATOM 510 CA ALA B 14 3.568 -2.601 -11.035 1.00 0.00 C ATOM 511 C ALA B 14 3.122 -3.855 -10.281 1.00 0.00 C ATOM 512 O ALA B 14 3.819 -4.849 -10.247 1.00 0.00 O ATOM 513 CB ALA B 14 3.534 -1.394 -10.096 1.00 0.00 C ATOM 0 H ALA B 14 2.048 -1.543 -12.088 1.00 0.00 H new ATOM 0 HA ALA B 14 4.584 -2.736 -11.405 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.215 -1.563 -9.262 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.841 -0.501 -10.640 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.522 -1.257 -9.716 1.00 0.00 H new ATOM 519 N LEU B 15 1.959 -3.823 -9.684 1.00 0.00 N ATOM 520 CA LEU B 15 1.473 -5.023 -8.949 1.00 0.00 C ATOM 521 C LEU B 15 1.713 -6.262 -9.813 1.00 0.00 C ATOM 522 O LEU B 15 2.186 -7.279 -9.347 1.00 0.00 O ATOM 523 CB LEU B 15 -0.026 -4.879 -8.677 1.00 0.00 C ATOM 524 CG LEU B 15 -0.252 -3.836 -7.582 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.657 -3.248 -7.722 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.113 -4.496 -6.209 1.00 0.00 C ATOM 0 H LEU B 15 1.329 -3.021 -9.675 1.00 0.00 H new ATOM 0 HA LEU B 15 2.006 -5.120 -8.003 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.544 -4.582 -9.589 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.444 -5.838 -8.371 1.00 0.00 H new ATOM 0 HG LEU B 15 0.488 -3.042 -7.680 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.820 -2.504 -6.942 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.758 -2.777 -8.700 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.396 -4.044 -7.624 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.274 -3.751 -5.429 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.853 -5.291 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.887 -4.917 -6.107 1.00 0.00 H new ATOM 538 N TYR B 16 1.392 -6.176 -11.074 1.00 0.00 N ATOM 539 CA TYR B 16 1.598 -7.335 -11.987 1.00 0.00 C ATOM 540 C TYR B 16 3.061 -7.781 -11.929 1.00 0.00 C ATOM 541 O TYR B 16 3.371 -8.947 -12.080 1.00 0.00 O ATOM 542 CB TYR B 16 1.255 -6.917 -13.418 1.00 0.00 C ATOM 543 CG TYR B 16 0.015 -7.651 -13.882 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.097 -8.998 -14.266 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.220 -6.985 -13.931 1.00 0.00 C ATOM 546 CE1 TYR B 16 -1.051 -9.675 -14.698 1.00 0.00 C ATOM 547 CE2 TYR B 16 -2.366 -7.664 -14.365 1.00 0.00 C ATOM 548 CZ TYR B 16 -2.281 -9.009 -14.747 1.00 0.00 C ATOM 549 OH TYR B 16 -3.412 -9.676 -15.174 1.00 0.00 O ATOM 0 H TYR B 16 0.993 -5.347 -11.514 1.00 0.00 H new ATOM 0 HA TYR B 16 0.955 -8.159 -11.678 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.090 -5.841 -13.463 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.090 -7.139 -14.082 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.045 -9.513 -14.229 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.287 -5.949 -13.634 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.987 -10.712 -14.993 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.315 -7.150 -14.405 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.180 -9.068 -15.146 1.00 0.00 H new ATOM 559 N LEU B 17 3.964 -6.863 -11.720 1.00 0.00 N ATOM 560 CA LEU B 17 5.406 -7.236 -11.661 1.00 0.00 C ATOM 561 C LEU B 17 5.842 -7.382 -10.204 1.00 0.00 C ATOM 562 O LEU B 17 6.827 -8.027 -9.902 1.00 0.00 O ATOM 563 CB LEU B 17 6.240 -6.148 -12.338 1.00 0.00 C ATOM 564 CG LEU B 17 6.969 -6.739 -13.545 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.863 -7.892 -13.086 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.943 -7.262 -14.553 1.00 0.00 C ATOM 0 H LEU B 17 3.766 -5.871 -11.588 1.00 0.00 H new ATOM 0 HA LEU B 17 5.555 -8.184 -12.177 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.597 -5.327 -12.655 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.960 -5.735 -11.632 1.00 0.00 H new ATOM 0 HG LEU B 17 7.581 -5.968 -14.014 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.383 -8.314 -13.946 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.593 -7.522 -12.366 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.251 -8.663 -12.618 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.461 -7.684 -15.414 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.332 -8.033 -14.084 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.304 -6.442 -14.880 1.00 0.00 H new ATOM 578 N VAL B 18 5.118 -6.789 -9.299 1.00 0.00 N ATOM 579 CA VAL B 18 5.491 -6.895 -7.861 1.00 0.00 C ATOM 580 C VAL B 18 5.248 -8.325 -7.380 1.00 0.00 C ATOM 581 O VAL B 18 6.158 -9.015 -6.965 1.00 0.00 O ATOM 582 CB VAL B 18 4.635 -5.930 -7.040 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.882 -6.171 -5.550 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.014 -4.491 -7.391 1.00 0.00 C ATOM 0 H VAL B 18 4.284 -6.235 -9.492 1.00 0.00 H new ATOM 0 HA VAL B 18 6.544 -6.641 -7.737 1.00 0.00 H new ATOM 0 HB VAL B 18 3.582 -6.096 -7.266 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.272 -5.483 -4.964 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.615 -7.197 -5.298 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.935 -6.004 -5.324 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.405 -3.801 -6.807 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.067 -4.326 -7.164 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.841 -4.318 -8.453 1.00 0.00 H new ATOM 594 N CYS B 19 4.027 -8.774 -7.434 1.00 0.00 N ATOM 595 CA CYS B 19 3.718 -10.161 -6.981 1.00 0.00 C ATOM 596 C CYS B 19 4.194 -11.157 -8.040 1.00 0.00 C ATOM 597 O CYS B 19 5.102 -11.932 -7.817 1.00 0.00 O ATOM 598 CB CYS B 19 2.209 -10.316 -6.779 1.00 0.00 C ATOM 599 SG CYS B 19 1.521 -8.779 -6.117 1.00 0.00 S ATOM 0 H CYS B 19 3.226 -8.241 -7.773 1.00 0.00 H new ATOM 0 HA CYS B 19 4.229 -10.355 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.729 -10.562 -7.726 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.007 -11.140 -6.095 1.00 0.00 H new ATOM 604 N GLY B 20 3.587 -11.140 -9.197 1.00 0.00 N ATOM 605 CA GLY B 20 4.005 -12.083 -10.272 1.00 0.00 C ATOM 606 C GLY B 20 3.480 -13.487 -9.967 1.00 0.00 C ATOM 607 O GLY B 20 2.784 -14.086 -10.763 1.00 0.00 O ATOM 0 H GLY B 20 2.820 -10.514 -9.443 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.622 -11.743 -11.234 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.092 -12.101 -10.350 1.00 0.00 H new ATOM 611 N GLU B 21 3.814 -14.023 -8.825 1.00 0.00 N ATOM 612 CA GLU B 21 3.340 -15.393 -8.479 1.00 0.00 C ATOM 613 C GLU B 21 2.042 -15.310 -7.675 1.00 0.00 C ATOM 614 O GLU B 21 1.077 -15.989 -7.964 1.00 0.00 O ATOM 615 CB GLU B 21 4.405 -16.097 -7.640 1.00 0.00 C ATOM 616 CG GLU B 21 5.647 -16.337 -8.497 1.00 0.00 C ATOM 617 CD GLU B 21 6.542 -17.379 -7.823 1.00 0.00 C ATOM 618 OE1 GLU B 21 6.187 -18.546 -7.856 1.00 0.00 O ATOM 619 OE2 GLU B 21 7.567 -16.992 -7.286 1.00 0.00 O ATOM 0 H GLU B 21 4.394 -13.572 -8.117 1.00 0.00 H new ATOM 0 HA GLU B 21 3.159 -15.952 -9.397 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.660 -15.490 -6.772 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.020 -17.045 -7.264 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.356 -16.681 -9.490 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.195 -15.404 -8.631 1.00 0.00 H new ATOM 626 N ARG B 22 2.016 -14.494 -6.661 1.00 0.00 N ATOM 627 CA ARG B 22 0.784 -14.377 -5.827 1.00 0.00 C ATOM 628 C ARG B 22 -0.219 -13.424 -6.485 1.00 0.00 C ATOM 629 O ARG B 22 -0.829 -12.605 -5.825 1.00 0.00 O ATOM 630 CB ARG B 22 1.160 -13.846 -4.446 1.00 0.00 C ATOM 631 CG ARG B 22 1.601 -15.013 -3.562 1.00 0.00 C ATOM 632 CD ARG B 22 2.513 -14.492 -2.452 1.00 0.00 C ATOM 633 NE ARG B 22 2.521 -15.456 -1.318 1.00 0.00 N ATOM 634 CZ ARG B 22 3.353 -15.287 -0.326 1.00 0.00 C ATOM 635 NH1 ARG B 22 4.622 -15.544 -0.489 1.00 0.00 N ATOM 636 NH2 ARG B 22 2.915 -14.859 0.826 1.00 0.00 N ATOM 0 H ARG B 22 2.794 -13.901 -6.371 1.00 0.00 H new ATOM 0 HA ARG B 22 0.324 -15.361 -5.735 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.964 -13.114 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.309 -13.334 -3.996 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.730 -15.506 -3.131 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.126 -15.758 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.525 -14.355 -2.833 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.166 -13.517 -2.111 1.00 0.00 H new ATOM 0 HE ARG B 22 1.878 -16.247 -1.316 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.963 -15.877 -1.391 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.273 -15.412 0.285 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.923 -14.657 0.951 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.564 -14.727 1.601 1.00 0.00 H new ATOM 650 N GLY B 23 -0.401 -13.540 -7.774 1.00 0.00 N ATOM 651 CA GLY B 23 -1.371 -12.659 -8.492 1.00 0.00 C ATOM 652 C GLY B 23 -1.359 -11.250 -7.897 1.00 0.00 C ATOM 653 O GLY B 23 -0.327 -10.733 -7.517 1.00 0.00 O ATOM 0 H GLY B 23 0.085 -14.213 -8.366 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.116 -12.615 -9.551 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.374 -13.081 -8.423 1.00 0.00 H new ATOM 657 N PHE B 24 -2.505 -10.636 -7.806 1.00 0.00 N ATOM 658 CA PHE B 24 -2.585 -9.258 -7.232 1.00 0.00 C ATOM 659 C PHE B 24 -4.030 -8.754 -7.342 1.00 0.00 C ATOM 660 O PHE B 24 -4.847 -9.338 -8.026 1.00 0.00 O ATOM 661 CB PHE B 24 -1.615 -8.316 -7.981 1.00 0.00 C ATOM 662 CG PHE B 24 -2.320 -7.583 -9.120 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.576 -8.240 -10.333 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.716 -6.241 -8.960 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.221 -7.565 -11.377 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.360 -5.570 -10.008 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.612 -6.231 -11.214 1.00 0.00 C ATOM 0 H PHE B 24 -3.397 -11.030 -8.106 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.294 -9.276 -6.182 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.198 -7.591 -7.283 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.780 -8.892 -8.379 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.275 -9.269 -10.462 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.523 -5.729 -8.029 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.417 -8.074 -12.309 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.662 -4.541 -9.884 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.109 -5.712 -12.020 1.00 0.00 H new ATOM 677 N PHE B 25 -4.356 -7.682 -6.674 1.00 0.00 N ATOM 678 CA PHE B 25 -5.747 -7.161 -6.750 1.00 0.00 C ATOM 679 C PHE B 25 -5.741 -5.644 -6.553 1.00 0.00 C ATOM 680 O PHE B 25 -4.936 -5.104 -5.821 1.00 0.00 O ATOM 681 CB PHE B 25 -6.605 -7.831 -5.668 1.00 0.00 C ATOM 682 CG PHE B 25 -6.348 -7.186 -4.325 1.00 0.00 C ATOM 683 CD1 PHE B 25 -5.317 -7.662 -3.504 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.144 -6.114 -3.898 1.00 0.00 C ATOM 685 CE1 PHE B 25 -5.081 -7.066 -2.258 1.00 0.00 C ATOM 686 CE2 PHE B 25 -6.908 -5.519 -2.652 1.00 0.00 C ATOM 687 CZ PHE B 25 -5.877 -5.995 -1.831 1.00 0.00 C ATOM 0 H PHE B 25 -3.721 -7.147 -6.081 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.168 -7.388 -7.730 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.661 -7.744 -5.925 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.375 -8.895 -5.619 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -4.704 -8.489 -3.832 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.939 -5.747 -4.530 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.285 -7.432 -1.626 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.521 -4.693 -2.324 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.696 -5.537 -0.870 1.00 0.00 H new ATOM 697 N TYR B 26 -6.635 -4.955 -7.204 1.00 0.00 N ATOM 698 CA TYR B 26 -6.688 -3.474 -7.061 1.00 0.00 C ATOM 699 C TYR B 26 -7.663 -3.104 -5.940 1.00 0.00 C ATOM 700 O TYR B 26 -8.629 -3.798 -5.692 1.00 0.00 O ATOM 701 CB TYR B 26 -7.162 -2.851 -8.374 1.00 0.00 C ATOM 702 CG TYR B 26 -6.283 -1.674 -8.719 1.00 0.00 C ATOM 703 CD1 TYR B 26 -4.891 -1.826 -8.764 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.861 -0.427 -8.995 1.00 0.00 C ATOM 705 CE1 TYR B 26 -4.077 -0.732 -9.083 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.047 0.667 -9.316 1.00 0.00 C ATOM 707 CZ TYR B 26 -4.654 0.515 -9.359 1.00 0.00 C ATOM 708 OH TYR B 26 -3.853 1.593 -9.675 1.00 0.00 O ATOM 0 H TYR B 26 -7.333 -5.355 -7.831 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.694 -3.097 -6.818 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.127 -3.591 -9.173 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.199 -2.529 -8.283 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.446 -2.787 -8.553 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.934 -0.310 -8.960 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.004 -0.849 -9.116 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.492 1.627 -9.530 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.413 2.380 -9.839 1.00 0.00 H new